3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide

C23H26N2O7 — CID 130429547

About 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide

3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide (PubChem CID 130429547) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
• PubChem CID: 130429547
• Molecular Formula: C23H26N2O7
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.17
• IUPAC Name: 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(C#N)cc(-c2ccc([C@@H](O)[C@H]3OC(CO)[C@@H](O)C(O)C3O)c(C)c2)c1
• InChI: InChI=1S/C23H26N2O7/c1-11-5-13(14-6-12(9-24)7-15(8-14)23(31)25-2)3-4-16(11)18(27)22-21(30)20(29)19(28)17(10-26)32-22/h3-8,17-22,26-30H,10H2,1-2H3,(H,25,31)/t17?,18-,19-,20?,21?,22-/m1/s1
• InChIKey: RIZWZSUMKJODAU-KCILRBOGSA-N
• XLogP: -0.23
• TPSA: 163.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?

The IUPAC name of 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide (CID 130429547) is 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide.

What is the SMILES notation for 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?

The canonical SMILES for 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide is CNC(=O)c1cc(C#N)cc(-c2ccc([C@@H](O)[C@H]3OC(CO)[C@@H](O)C(O)C3O)c(C)c2)c1.

What is the InChIKey of 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?

The InChIKey is RIZWZSUMKJODAU-KCILRBOGSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-11-5-13(14-6-12(9-24)7-15(8-14)23(31)25-2)3-4-16(11)18(27)22-21(30)20(29)19(28)17(10-26)32-22/h3-8,17-22,26-30H,10H2,1-2H3,(H,25,31)/t17?,18-,19-,20?,21?,22-/m1/s1.

What are the key properties of 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide?

3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide has a molecular weight of 442.47 g/mol, XLogP of -0.23, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-5-[4-[(R)-hydroxy-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 130429547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).